From 08b2d50643694c22c9ecf5ff08163cfdf86cdc10 Mon Sep 17 00:00:00 2001 From: Michael Shirts Date: Fri, 22 May 2015 22:31:11 -0400 Subject: [PATCH] Fix for lack of COM removal for md-vv At some point, we seemed to have lost COM removal for md-vv! Currently, putting in into 4.6, will need to be merged forward. Replaces https://gerrit.gromacs.org/#/c/4467/, which was first checked into master, rather than 4.6. Fixes #1651 Change-Id: I7776f4ad9b5b9458f294171f52b3581a04691250 --- src/kernel/md.c | 1 + 1 file changed, 1 insertion(+) diff --git a/src/kernel/md.c b/src/kernel/md.c index feb50055d5..ce33437284 100644 --- a/src/kernel/md.c +++ b/src/kernel/md.c @@ -1348,6 +1348,7 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[], | (bTemp ? CGLO_TEMPERATURE : 0) | (bPres ? CGLO_PRESSURE : 0) | (bPres ? CGLO_CONSTRAINT : 0) + | (bStopCM ? CGLO_STOPCM : 0) | ((iterate.bIterationActive) ? CGLO_ITERATE : 0) | (bFirstIterate ? CGLO_FIRSTITERATE : 0) | CGLO_SCALEEKIN -- 2.11.4.GIT